GENERAL INFO
| Title: | Cypermethrin_zeta_CONF38_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/421019 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H19Cl2NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C14 | 1.721673 |
| Cl2 | C14 | 1.722772 |
| O3 | C13 | 1.343787 |
| O3 | C15 | 1.420861 |
| O4 | C13 | 1.203446 |
| O5 | C23 | 1.369564 |
| O5 | C20 | 1.363736 |
| N6 | C17 | 1.148309 |
| C7 | C8 | 1.500260 |
| C7 | C9 | 1.517163 |
| C7 | C11 | 1.509618 |
| C7 | C10 | 1.508069 |
| C8 | H29 | 1.084138 |
| C8 | C12 | 1.467740 |
| C8 | C9 | 1.517143 |
| C9 | H30 | 1.084069 |
| C9 | C13 | 1.472855 |
| C10 | H31 | 1.091468 |
| C10 | H32 | 1.091496 |
| C10 | H33 | 1.087675 |
| C11 | H34 | 1.091633 |
| C11 | H35 | 1.091571 |
| C11 | H36 | 1.089313 |
| C12 | C14 | 1.327032 |
| C12 | H37 | 1.083451 |
| C15 | C17 | 1.464877 |
| C15 | H38 | 1.094954 |
| C15 | C16 | 1.511228 |
| C16 | C19 | 1.386985 |
| C16 | C18 | 1.389157 |
| C18 | H39 | 1.083756 |
| C18 | C20 | 1.387848 |
| C19 | H40 | 1.082552 |
| C19 | C21 | 1.387256 |
| C20 | C22 | 1.389191 |
| C21 | H41 | 1.081937 |
| C21 | C22 | 1.385194 |
| C22 | H42 | 1.082701 |
| C23 | C24 | 1.389437 |
| C23 | C25 | 1.387107 |
| C24 | H43 | 1.083080 |
| C24 | C26 | 1.387136 |
| C25 | H44 | 1.082906 |
| C25 | C27 | 1.387932 |
| C26 | H45 | 1.082683 |
| C26 | C28 | 1.388758 |
| C27 | H46 | 1.082371 |
| C27 | C28 | 1.387742 |
| C28 | H47 | 1.082012 |
Solvation input
| CPCM Dielectric | -0.03237904Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2050.68598680 | Eh |
| Nuclear Repulsion | 2777.87306134 | Eh |
| Electronic Energy | -4828.55904814 | Eh |
| One Electron Energy | -8330.58645122 | Eh |
| Two Electron Energy | 3502.02740307 | Eh |
| Potential Energy | -4095.15915609 | Eh |
| Kinetic Energy | 2044.47316930 | Eh |
| Virial Ratio | 2.00303884 | |
| Dispersion correction | -0.025765268 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 0.47347 | -1.59726 | -1.12379 |
| y | -33.87626 | 33.33522 | -0.54104 |
| z | 12.16714 | -10.89286 | 1.27428 |
| μ [Debye] | 4.53227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2050.6859868 | Eh |
| Final Single Point Energy | -2050.71175207 | |
| CPCM Dielectric | -0.03237904 | Eh |
| Nuclear Repulsion | 2777.87306134 | Eh |
| Dispersion correction | -0.025765268 | Eh |
Report data
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